1-(4-fluoro-3-methylbenzoyl)-3-(4-fluorophenoxymethyl)piperidine

• ChemBase ID: 675971
• Molecular Formular: C20H21F2NO2
• Molecular Mass: 345.3830464
• Monoisotopic Mass: 345.15403536
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H21F2NO2/c1-14-11-16(4-9-19(14)22)20(24)23-10-2-3-15(12-23)13-25-18-7-5-17(21)6-8-18/h4-9,11,15H,2-3,10,12-13H2,1H3
• InChIKey: BMIAZHHBVJUBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-3-methylbenzoyl)-3-(4-fluorophenoxymethyl)piperidine
• IUPAC Traditional name: 1-(4-fluoro-3-methylbenzoyl)-3-(4-fluorophenoxymethyl)piperidine
• Synonyms: 1-(4-fluoro-3-methylbenzoyl)-3-[(4-fluorophenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.224432
• LogD (pH = 7.4): 4.224432
• Log P: 4.224432
• Molar Refractivity: 93.1072 cm^3
• Polarizability: 34.86615 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.77
• LOG S: -4.94
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4